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Created by Oliver Smart@oliver_smartMaintainer

Proof of concept: Mogul report on PDB-CCD ideal coordinates

idea

  • For a given wwPDB chemical components definition (PDB-CCD) run the Mogul tool the chemical description from PDB-CCD
  • Produce an html format report for the PDB-CCD ideal coordinates
  • Use Global Phasing Buster-Report detailed ligand report example as a starting point - want coloured 2D diagrams to show which bonds/angles/torsions/rings are outliers.
  • use ccd_utils with rdkit code
  • for Mogul use the CSD Python API rather than directly running Mogul